2-{[(4-methylphenyl)methyl]sulfanyl}-N4-(1H-pyrazol-3-ylmethyl)pyrimidine-4,6-diamine

• ChemBase编号: 384253
• 分子式: C16H18N6S
• 平均质量: 326.41932
• 单一同位素质量: 326.13136561
• SMILES: n1c(nc(cc1NCc1n[nH]cc1)N)SCc1ccc(cc1)C
• Canonical SMILES: Nc1nc(SCc2ccc(cc2)C)nc(c1)NCc1cc[nH]n1
• InChI: InChI=1S/C16H18N6S/c1-11-2-4-12(5-3-11)10-23-16-20-14(17)8-15(21-16)18-9-13-6-7-19-22-13/h2-8H,9-10H2,1H3,(H,19,22)(H3,17,18,20,21)
• InChIKey: YOCYFZKNYBKAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methylphenyl)methyl]sulfanyl}-N4-(1H-pyrazol-3-ylmethyl)pyrimidine-4,6-diamine
• IUPAC传统名: 2-{[(4-methylphenyl)methyl]sulfanyl}-N4-(1H-pyrazol-3-ylmethyl)pyrimidine-4,6-diamine
• 别名: 2-[(4-methylbenzyl)thio]-N-(1H-pyrazol-3-ylmethyl)pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 14.188863
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7128855
• LogD (pH = 7.4): 3.050342
• Log P: 3.4337513
• 摩尔折射率: 98.4292 cm^3
• 极化性: 35.32678 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.74
• LOG S: -3.92
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6